N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide

C20H20N2O2S — CID 3481190

IUPACN-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C20H20N2O2S/c1-24-18-11-5-3-8-16(18)12-13-19(23)21-20(25)22-14-6-9-15-7-2-4-10-17(15)22/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,21,23,25)
InChIKeyRHSMNDCXQBWUDQ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.56
Rot. Bonds3

About N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide

N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3481190) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID3481190
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C20H20N2O2S/c1-24-18-11-5-3-8-16(18)12-13-19(23)21-20(25)22-14-6-9-15-7-2-4-10-17(15)22/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,21,23,25)
InChIKeyRHSMNDCXQBWUDQ-UHFFFAOYSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
3-(2-chlorophenyl)-N-(2,3-dihydroindole-1-carbothioyl)prop-2-enamide
CID 926897
3,4-dihydro-2H-quinolin-1-yl-(2,6-dimethoxyphenyl)methanone
CID 5061013
3,4-dihydro-2H-quinolin-1-yl-(2-methoxyphenyl)methanone
CID 903128
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
CID 84551509
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-(2-methylphenyl)acetamide
CID 26163816
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-4-(4-methylphenoxy)butanamide
CID 19188613
(E)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 51317965
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide (CID 3481190) is N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)N1CCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is RHSMNDCXQBWUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-24-18-11-5-3-8-16(18)12-13-19(23)21-20(25)22-14-6-9-15-7-2-4-10-17(15)22/h2-5,7-8,10-13H,6,9,14H2,1H3,(H,21,23,25).
What are the key properties of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide?
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 352.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3481190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).